N-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide

C16H17BrClNO2S — CID 101495550

IUPACN-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(Br)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17BrClNO2S/c1-12-3-9-15(10-4-12)22(20,21)19(2)11-16(17)13-5-7-14(18)8-6-13/h3-10,16H,11H2,1-2H3
InChIKeyFJHKJKLBEWNUGL-UHFFFAOYSA-N
MW402.74 g/mol
LogP4.41
Rot. Bonds5

About N-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide

N-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 101495550) has the molecular formula C16H17BrClNO2S and a molecular weight of 402.74 g/mol. Its IUPAC name is N-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide
PubChem CID101495550
Molecular FormulaC16H17BrClNO2S
Molecular Weight402.74 g/mol
Exact Mass400.99
IUPAC NameN-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(Br)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17BrClNO2S/c1-12-3-9-15(10-4-12)22(20,21)19(2)11-16(17)13-5-7-14(18)8-6-13/h3-10,16H,11H2,1-2H3
InChIKeyFJHKJKLBEWNUGL-UHFFFAOYSA-N
XLogP4.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.74
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 109411520
4-chloro-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzenesulfonamide
CID 26057393
2-(4-chlorophenyl)-N,N-dimethyl-2-(4-methylphenyl)ethanamine
CID 143374115
N-(2-hydroxypropyl)-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 55060830
N-(2-aminoethyl)-N,4-dimethylbenzenesulfonamide
CID 10376490
N-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide
CID 44817450
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 132961753
4-chloro-N-hydroxy-N-(4-methylphenyl)benzenesulfonamide
CID 2313101
(4-chlorophenyl)-methyl-[methyl-(4-methylphenyl)sulfonylamino]sulfanium
CID 3530628
[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2339654
N-(2-bromoprop-2-enyl)-N,4-dimethylbenzenesulfonamide
CID 121219829

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide (CID 101495550) is N-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC(Br)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is FJHKJKLBEWNUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO2S/c1-12-3-9-15(10-4-12)22(20,21)19(2)11-16(17)13-5-7-14(18)8-6-13/h3-10,16H,11H2,1-2H3.
What are the key properties of N-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide?
N-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 402.74 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 101495550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).